2-{[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]methyl}-3-methoxyphenol

• ChemBase编号: 424646
• 分子式: C25H36N2O2
• 平均质量: 396.56554
• 单一同位素质量: 396.2776784
• SMILES: c1(CN(CC2CCN(CCc3c(C)cccc3)CC2)CC)c(O)cccc1OC
• Canonical SMILES: CCN(Cc1c(O)cccc1OC)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C25H36N2O2/c1-4-26(19-23-24(28)10-7-11-25(23)29-3)18-21-12-15-27(16-13-21)17-14-22-9-6-5-8-20(22)2/h5-11,21,28H,4,12-19H2,1-3H3
• InChIKey: BNGFVOISQWDVFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]methyl}-3-methoxyphenol
• IUPAC传统名: 2-{[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amino]methyl}-3-methoxyphenol
• 别名: 2-{[ethyl({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)amino]methyl}-3-methoxyphenol

理论计算性质

JChem

• Acid pKa: 7.8201327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6619902
• LogD (pH = 7.4): 1.2433463
• Log P: 3.413068
• 摩尔折射率: 122.4713 cm^3
• 极化性: 47.349125 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.94
• LOG S: -3.35
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7